Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -3845.888943 |
Energy at 298.15K | -3845.896262 |
HF Energy | -3845.770017 |
Nuclear repulsion energy | 293.707329 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1999 | 1869 | 0.00 | |||
2 | Ag | 1502 | 1404 | 0.00 | |||
3 | Ag | 730 | 683 | 0.00 | |||
4 | Ag | 233 | 218 | 0.00 | |||
5 | Au | 458 | 428 | 0.00 | |||
6 | B1g | 1994 | 1864 | 0.00 | |||
7 | B1g | 461 | 431 | 0.00 | |||
8 | B1u | 1246 | 1165 | 383.33 | |||
9 | B1u | 634 | 593 | 183.58 | |||
10 | B2g | 1315 | 1230 | 0.00 | |||
11 | B2g | 375 | 350 | 0.00 | |||
12 | B2u | 2001 | 1871 | 423.74 | |||
13 | B2u | 840 | 785 | 270.26 | |||
14 | B2u | 210 | 196 | 5.97 | |||
15 | B3g | 780 | 730 | 0.00 | |||
16 | B3u | 1989 | 1861 | 130.65 | |||
17 | B3u | 1387 | 1298 | 1324.09 | |||
18 | B3u | 681 | 637 | 628.76 |
A | B | C |
---|---|---|
1.52076 | 0.06607 | 0.06470 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.310 | 0.000 | 0.000 |
Ga2 | -1.310 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.185 |
H4 | 0.000 | 0.000 | -1.185 |
H5 | 1.982 | 1.431 | 0.000 |
H6 | 1.982 | -1.431 | 0.000 |
H7 | -1.982 | 1.431 | 0.000 |
H8 | -1.982 | -1.431 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.6195 | 1.7666 | 1.7666 | 1.5808 | 1.5808 | 3.5892 | 3.5892 | Ga2 | 2.6195 | 1.7666 | 1.7666 | 3.5892 | 3.5892 | 1.5808 | 1.5808 | H3 | 1.7666 | 1.7666 | 2.3710 | 2.7167 | 2.7167 | 2.7167 | 2.7167 | H4 | 1.7666 | 1.7666 | 2.3710 | 2.7167 | 2.7167 | 2.7167 | 2.7167 | H5 | 1.5808 | 3.5892 | 2.7167 | 2.7167 | 2.8615 | 3.9639 | 4.8888 | H6 | 1.5808 | 3.5892 | 2.7167 | 2.7167 | 2.8615 | 4.8888 | 3.9639 | H7 | 3.5892 | 1.5808 | 2.7167 | 2.7167 | 3.9639 | 4.8888 | 2.8615 | H8 | 3.5892 | 1.5808 | 2.7167 | 2.7167 | 4.8888 | 3.9639 | 2.8615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 42.149 | Ga1 | Ga2 | H4 | 42.149 | |
Ga1 | Ga2 | H7 | 115.165 | Ga1 | Ga2 | H8 | 115.165 | |
Ga1 | H3 | Ga2 | 95.702 | Ga1 | H4 | Ga2 | 95.702 | |
Ga2 | Ga1 | H3 | 42.149 | Ga2 | Ga1 | H4 | 42.149 | |
Ga2 | Ga1 | H5 | 115.165 | Ga2 | Ga1 | H6 | 115.165 | |
H3 | Ga1 | H4 | 84.298 | H3 | Ga1 | H5 | 108.376 | |
H3 | Ga1 | H6 | 108.376 | H3 | Ga2 | H4 | 84.298 | |
H3 | Ga2 | H7 | 108.376 | H3 | Ga2 | H8 | 108.376 | |
H4 | Ga1 | H5 | 108.376 | H4 | Ga1 | H6 | 108.376 | |
H4 | Ga2 | H7 | 108.376 | H4 | Ga2 | H8 | 108.376 | |
H5 | Ga1 | H6 | 129.671 | H7 | Ga2 | H8 | 129.671 |